1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one

C18H21FN4O — CID 154768037

IUPAC1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one
SMILESCn1cncc1[C@@H]1CN(C(=O)CC=Cc2cccc(F)c2)C[C@H]1N
InChIInChI=1S/C18H21FN4O/c1-22-12-21-9-17(22)15-10-23(11-16(15)20)18(24)7-3-5-13-4-2-6-14(19)8-13/h2-6,8-9,12,15-16H,7,10-11,20H2,1H3/t15-,16-/m1/s1
InChIKeyHGMGYBFSCCQWLU-HZPDHXFCSA-N
MW328.39 g/mol
LogP1.92
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one

1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one (PubChem CID 154768037) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one
PubChem CID154768037
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one
SMILESCn1cncc1[C@@H]1CN(C(=O)CC=Cc2cccc(F)c2)C[C@H]1N
InChIInChI=1S/C18H21FN4O/c1-22-12-21-9-17(22)15-10-23(11-16(15)20)18(24)7-3-5-13-4-2-6-14(19)8-13/h2-6,8-9,12,15-16H,7,10-11,20H2,1H3/t15-,16-/m1/s1
InChIKeyHGMGYBFSCCQWLU-HZPDHXFCSA-N
XLogP1.92
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(E)-4-(3-fluorophenyl)but-3-enoyl]piperazin-1-yl]propanamide
CID 75408302
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120749831
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034563
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride
CID 120746706
4-(3-fluorophenyl)-N-(3-hydroxybutyl)but-3-enamide
CID 111779537
(3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide
CID 138016317
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
N-[[(3R,4S)-4-(3-methylimidazol-4-yl)-1-[2-(4-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 167805629
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 120746945
1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride
CID 126772425

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one (CID 154768037) is 1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one is Cn1cncc1[C@@H]1CN(C(=O)CC=Cc2cccc(F)c2)C[C@H]1N.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one?
The InChIKey is HGMGYBFSCCQWLU-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-22-12-21-9-17(22)15-10-23(11-16(15)20)18(24)7-3-5-13-4-2-6-14(19)8-13/h2-6,8-9,12,15-16H,7,10-11,20H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one?
1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one has a molecular weight of 328.39 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-4-(3-fluorophenyl)but-3-en-1-one is sourced from PubChem (CID 154768037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).